A computational study on the mechanical properties of Pentahexoctite single-layer: Combining DFT and classical molecular dynamics simulations

WHS Brandao and AL Aguiar and LA Ribeiro and DS Galvao and JM De Sousa, CHEMICAL PHYSICS, 563, 111686 (2022).

DOI: 10.1016/j.chemphys.2022.111686

Studies aimed at designing new allotropic forms of carbon have received much attention. Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed. Pentahexoctite has a metallic signature, and its structure consists of continuous 5-6-8 rings of carbon atoms with sp(2) hybridization. Here, we carried out fully- atomistic computational simulations, combining reactive (ReaxFF) molecular dynamics (MD) and density functional theory (DFT) methods, to study the elastic properties and fracture patterns of Pentahexoctite monolayer. Results revealed a Young's Modulus of 0.74 TPa, smaller than the graphene one (about 1.0 TPa). The Pentahexoctite monolayer, when subjected to a critical strain, goes directly from elastic to completely fractured regimes. This process occurs with no plasticity stages between these two regimes. Importantly, graphene presents a similar fracture process. The elastic properties calculated with both DFT and MD are in good agreement.

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